3-methyl-3-[(E)-prop-1-enyl]azepine

C10H13N — CID 139493659

IUPAC3-methyl-3-[(E)-prop-1-enyl]azepine
SMILESC/C=C/C1(C)C=CC=CN=C1
InChIInChI=1S/C10H13N/c1-3-6-10(2)7-4-5-8-11-9-10/h3-9H,1-2H3/b6-3+
InChIKeyAQQXKAPXSAEQJR-ZZXKWVIFSA-N
MW147.22 g/mol
LogP2.72
Rot. Bonds1

About 3-methyl-3-[(E)-prop-1-enyl]azepine

3-methyl-3-[(E)-prop-1-enyl]azepine (PubChem CID 139493659) has the molecular formula C10H13N and a molecular weight of 147.22 g/mol. Its IUPAC name is 3-methyl-3-[(E)-prop-1-enyl]azepine.

Molecular Properties

Compound Name3-methyl-3-[(E)-prop-1-enyl]azepine
PubChem CID139493659
Molecular FormulaC10H13N
Molecular Weight147.22 g/mol
Exact Mass147.10
IUPAC Name3-methyl-3-[(E)-prop-1-enyl]azepine
SMILESC/C=C/C1(C)C=CC=CN=C1
InChIInChI=1S/C10H13N/c1-3-6-10(2)7-4-5-8-11-9-10/h3-9H,1-2H3/b6-3+
InChIKeyAQQXKAPXSAEQJR-ZZXKWVIFSA-N
XLogP2.72
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.22
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[(E)-prop-1-enyl]azepine?
The IUPAC name of 3-methyl-3-[(E)-prop-1-enyl]azepine (CID 139493659) is 3-methyl-3-[(E)-prop-1-enyl]azepine.
What is the SMILES notation for 3-methyl-3-[(E)-prop-1-enyl]azepine?
The canonical SMILES for 3-methyl-3-[(E)-prop-1-enyl]azepine is C/C=C/C1(C)C=CC=CN=C1.
What is the InChIKey of 3-methyl-3-[(E)-prop-1-enyl]azepine?
The InChIKey is AQQXKAPXSAEQJR-ZZXKWVIFSA-N. The full InChI is InChI=1S/C10H13N/c1-3-6-10(2)7-4-5-8-11-9-10/h3-9H,1-2H3/b6-3+.
What are the key properties of 3-methyl-3-[(E)-prop-1-enyl]azepine?
3-methyl-3-[(E)-prop-1-enyl]azepine has a molecular weight of 147.22 g/mol, XLogP of 2.72, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[(E)-prop-1-enyl]azepine is sourced from PubChem (CID 139493659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).